(4R,8R,10R,14S)-5-{[(furan-2-ylmethyl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 211899
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1occc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccco1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C20H27NO4/c1-12-5-3-7-19(2)9-15-16(17-20(12,19)25-17)14(18(22)24-15)11-21-10-13-6-4-8-23-13/h4,6,8,12,14-17,21H,3,5,7,9-11H2,1-2H3/t12-,14?,15+,16+,17?,19+,20?/m0/s1
• InChIKey: DPPIWYDVSJYNIM-STNZIBJUSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-{[(furan-2-ylmethyl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (4R,8R,10R,14S)-5-{[(furan-2-ylmethyl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164267809
• PubChem CID: 16404139

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.072622284
• LogD (pH = 7.4): 1.6614631
• Log P: 2.4406242
• 摩尔折射率: 91.0305 cm^3
• 极化性: 36.741253 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds